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INDOFINE-ZINC04349876

 MMsINC code: MMs02092127
Type: Neutral
Formula: C9H12O7
SMILES:   O1CCCC(=O)CC(O)(C(O)=O)C1C(O)=O
InChI:   InChI=1/C9H12O7/c10-5-2-1-3-16-6(7(11)12)9(15,4-5)8(13)14/h6,15H,1-4H2,(H,11,12)(H,13,14)/t6-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=82.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.188 g/mol  logS: 0.03188  SlogP: -0.9751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259554  Sterimol/B1: 3.27874  Sterimol/B2: 3.32595  Sterimol/B3: 3.56542
  Sterimol/B4: 4.93273  Sterimol/L: 10.5636 
 
 Surface and Volume Properties
  Accessible surface: 378.85  Positive charged surface: 230.15  Negative charged surface: 148.7  Volume: 187.5
  Hydrophobic surface: 155.817  Hydrophilic surface: 223.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02092128
INDOFINE-ZINC04349876